2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H26N6O5S — CID 133243722

About 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133243722) has the molecular formula C28H26N6O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133243722
• Molecular Formula: C28H26N6O5S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1OC
• InChI: InChI=1S/C28H26N6O5S/c1-38-17-25(35)30-22-16-20(12-13-24(22)39-2)33-27(26(31-28(33)40)21-6-3-4-14-29-21)23-7-5-15-32(23)18-8-10-19(11-9-18)34(36)37/h3-16,26-27H,17H2,1-2H3,(H,30,35)(H,31,40)
• InChIKey: UXUOTWRFFLMLFF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133243722) is 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1OC.

What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is UXUOTWRFFLMLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S/c1-38-17-25(35)30-22-16-20(12-13-24(22)39-2)33-27(26(31-28(33)40)21-6-3-4-14-29-21)23-7-5-15-32(23)18-8-10-19(11-9-18)34(36)37/h3-16,26-27H,17H2,1-2H3,(H,30,35)(H,31,40).

What are the key properties of 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 558.62 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133243722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).